4-[2-[[2,3-dimethyl-4-[(1S)-1-[4-(2-methylpropyl)phenyl]ethoxy]benzoyl]amino]phenoxy]butanoic acid

C31H37NO5 — CID 11504627

IUPAC4-[2-[[2,3-dimethyl-4-[(1S)-1-[4-(2-methylpropyl)phenyl]ethoxy]benzoyl]amino]phenoxy]butanoic acid
SMILESCc1c(O[C@@H](C)c2ccc(CC(C)C)cc2)ccc(C(=O)Nc2ccccc2OCCCC(=O)O)c1C
InChIInChI=1S/C31H37NO5/c1-20(2)19-24-12-14-25(15-13-24)23(5)37-28-17-16-26(21(3)22(28)4)31(35)32-27-9-6-7-10-29(27)36-18-8-11-30(33)34/h6-7,9-10,12-17,20,23H,8,11,18-19H2,1-5H3,(H,32,35)(H,33,34)/t23-/m0/s1
InChIKeyXWNSOVPLENXWNU-QHCPKHFHSA-N
MW503.64 g/mol
LogP7.14
Rot. Bonds12

About 4-[2-[[2,3-dimethyl-4-[(1S)-1-[4-(2-methylpropyl)phenyl]ethoxy]benzoyl]amino]phenoxy]butanoic acid

4-[2-[[2,3-dimethyl-4-[(1S)-1-[4-(2-methylpropyl)phenyl]ethoxy]benzoyl]amino]phenoxy]butanoic acid (PubChem CID 11504627) has the molecular formula C31H37NO5 and a molecular weight of 503.64 g/mol. Its IUPAC name is 4-[2-[[2,3-dimethyl-4-[(1S)-1-[4-(2-methylpropyl)phenyl]ethoxy]benzoyl]amino]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[2-[[2,3-dimethyl-4-[(1S)-1-[4-(2-methylpropyl)phenyl]ethoxy]benzoyl]amino]phenoxy]butanoic acid
PubChem CID11504627
Molecular FormulaC31H37NO5
Molecular Weight503.64 g/mol
Exact Mass503.27
IUPAC Name4-[2-[[2,3-dimethyl-4-[(1S)-1-[4-(2-methylpropyl)phenyl]ethoxy]benzoyl]amino]phenoxy]butanoic acid
SMILESCc1c(O[C@@H](C)c2ccc(CC(C)C)cc2)ccc(C(=O)Nc2ccccc2OCCCC(=O)O)c1C
InChIInChI=1S/C31H37NO5/c1-20(2)19-24-12-14-25(15-13-24)23(5)37-28-17-16-26(21(3)22(28)4)31(35)32-27-9-6-7-10-29(27)36-18-8-11-30(33)34/h6-7,9-10,12-17,20,23H,8,11,18-19H2,1-5H3,(H,32,35)(H,33,34)/t23-/m0/s1
InChIKeyXWNSOVPLENXWNU-QHCPKHFHSA-N
XLogP7.14
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.64
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2,3-dimethyl-4-[(1S)-1-[4-(2-methylpropyl)phenyl]ethoxy]benzoyl]amino]phenoxy]butanoic acid?
The IUPAC name of 4-[2-[[2,3-dimethyl-4-[(1S)-1-[4-(2-methylpropyl)phenyl]ethoxy]benzoyl]amino]phenoxy]butanoic acid (CID 11504627) is 4-[2-[[2,3-dimethyl-4-[(1S)-1-[4-(2-methylpropyl)phenyl]ethoxy]benzoyl]amino]phenoxy]butanoic acid.
What is the SMILES notation for 4-[2-[[2,3-dimethyl-4-[(1S)-1-[4-(2-methylpropyl)phenyl]ethoxy]benzoyl]amino]phenoxy]butanoic acid?
The canonical SMILES for 4-[2-[[2,3-dimethyl-4-[(1S)-1-[4-(2-methylpropyl)phenyl]ethoxy]benzoyl]amino]phenoxy]butanoic acid is Cc1c(O[C@@H](C)c2ccc(CC(C)C)cc2)ccc(C(=O)Nc2ccccc2OCCCC(=O)O)c1C.
What is the InChIKey of 4-[2-[[2,3-dimethyl-4-[(1S)-1-[4-(2-methylpropyl)phenyl]ethoxy]benzoyl]amino]phenoxy]butanoic acid?
The InChIKey is XWNSOVPLENXWNU-QHCPKHFHSA-N. The full InChI is InChI=1S/C31H37NO5/c1-20(2)19-24-12-14-25(15-13-24)23(5)37-28-17-16-26(21(3)22(28)4)31(35)32-27-9-6-7-10-29(27)36-18-8-11-30(33)34/h6-7,9-10,12-17,20,23H,8,11,18-19H2,1-5H3,(H,32,35)(H,33,34)/t23-/m0/s1.
What are the key properties of 4-[2-[[2,3-dimethyl-4-[(1S)-1-[4-(2-methylpropyl)phenyl]ethoxy]benzoyl]amino]phenoxy]butanoic acid?
4-[2-[[2,3-dimethyl-4-[(1S)-1-[4-(2-methylpropyl)phenyl]ethoxy]benzoyl]amino]phenoxy]butanoic acid has a molecular weight of 503.64 g/mol, XLogP of 7.14, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2,3-dimethyl-4-[(1S)-1-[4-(2-methylpropyl)phenyl]ethoxy]benzoyl]amino]phenoxy]butanoic acid is sourced from PubChem (CID 11504627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).